2-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 437884
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1n[nH]c2c1CCC2)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCc1n[nH]c2c1CCC2)(C)C
• InChI: InChI=1S/C19H26N6O3/c1-19(2,17(26)27)13-10-20-18(22-16(13)25-6-8-28-9-7-25)21-11-15-12-4-3-5-14(12)23-24-15/h10H,3-9,11H2,1-2H3,(H,23,24)(H,26,27)(H,20,21,22)
• InChIKey: XXZOOGZYDWBLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-methyl-2-{4-morpholin-4-yl-2-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5194962
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.5964177
• LogD (pH = 7.4): -0.06406731
• Log P: 0.6162842
• 摩尔折射率: 107.7523 cm^3
• 极化性: 38.97399 Å^3
• 极化表面积: 116.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.22
• 极化表面积: 116.26 Å^2
• 可自由旋转的化学键: 6